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PUBCHEM-ZINC01532827

 MMsINC code: MMs02813747
Type: Ionized
Formula: C6H7NO5-2
SMILES:   O=C([O-])C(NC=O)CCC(=O)[O-]
InChI:   InChI=1/C6H9NO5/c8-3-7-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-2/t4-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.124 g/mol  logS: -0.25566  SlogP: -3.619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172824  Sterimol/B1: 2.63539  Sterimol/B2: 3.06467  Sterimol/B3: 3.61944
  Sterimol/B4: 4.99045  Sterimol/L: 9.93869 
 
 Surface and Volume Properties
  Accessible surface: 335.102  Positive charged surface: 167.295  Negative charged surface: 167.807  Volume: 141.5
  Hydrophobic surface: 84.7173  Hydrophilic surface: 250.3847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02813746
PUBCHEM-ZINC01532827